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Re4Os3

Alexandria ALEX

Alex-ID: agm005486848 · Space group: Immm (#71)

Basic Information

Formula
Re4Os3
Alex-ID
agm005486848
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
105.48
ų
Cell a
9.0121
Å
Cell b
9.0121
Å
Cell c
9.0121
Å
α angle
162.35
°
β angle
151.60
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Os3
Re
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-82.2646
eV
Raw total energy
-82.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.9505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_169_spg71

Decomposition

Re5Os3 ReOs

Computed at

2023-03-19 09:55:59.517050

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005486848).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005486848
data_agm005486848
_cell_length_a     9.01206
_cell_length_b     9.01206
_cell_length_c     9.01206
_cell_angle_alpha  162.34841
_cell_angle_beta   151.60095
_cell_angle_gamma  33.63589
_cell_volume       105.47678
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Re1 Re 0.63379 0.13379 0.50000 1.00000
  Re2 Re 0.22432 0.22432 0.00000 1.00000
  Re3 Re 0.77568 0.77568 0.00000 1.00000
  Re4 Re 0.36621 0.86621 0.50000 1.00000
  Os1 Os 0.91236 0.41236 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.08764 0.58764 0.50000 1.00000
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